ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate

C23H26F2O3 — CID 15133036

IUPACethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(C1CCCCC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26F2O3/c1-2-28-22(26)21(16-6-4-3-5-7-16)23(27,17-8-12-19(24)13-9-17)18-10-14-20(25)15-11-18/h8-16,21,27H,2-7H2,1H3
InChIKeyIPNXUNLTIOFDFG-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.96
Rot. Bonds6

About ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate

ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate (PubChem CID 15133036) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
PubChem CID15133036
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Nameethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(C1CCCCC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26F2O3/c1-2-28-22(26)21(16-6-4-3-5-7-16)23(27,17-8-12-19(24)13-9-17)18-10-14-20(25)15-11-18/h8-16,21,27H,2-7H2,1H3
InChIKeyIPNXUNLTIOFDFG-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
Ethyl diphenylglycolate
CID 96261
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
4-hydroxy-2-phenyl-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 54691100
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
2-ethyl-4-hydroxy-2-phenyl-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54691000
Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
Propan-2-yl 3-(4-fluorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propanoate
CID 53383611
3-Hydroxy-3,3-diphenylpropanoic acid
CID 226147
(R)-alpha,alpha-Difluoro-beta-hydroxybenzenepropanoic acid ethyl ester
CID 11075207
tert-Butyl 3-hydroxy-3-phenylpropanoate
CID 219282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate (CID 15133036) is ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate is CCOC(=O)C(C1CCCCC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is IPNXUNLTIOFDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O3/c1-2-28-22(26)21(16-6-4-3-5-7-16)23(27,17-8-12-19(24)13-9-17)18-10-14-20(25)15-11-18/h8-16,21,27H,2-7H2,1H3.
What are the key properties of ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 388.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 15133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).